Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates
| العنوان: | Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates |
|---|---|
| المؤلفون: | Qing Jiang, Xin Liu, Yun Chen, Wang Gao, Bo Li, Shanping Liu |
| المصدر: | Nature Communications, Vol 11, Iss 1, Pp 1-11 (2020) Nature Communications |
| بيانات النشر: | Nature Portfolio, 2020. |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Materials science, Science, General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, General Biochemistry, Genetics and Molecular Biology, Article, Electronegativity, Condensed Matter::Materials Science, Adsorption, Surfaces, interfaces and thin films, Physics::Atomic and Molecular Clusters, Molecule, Physics::Chemical Physics, lcsh:Science, Scaling, Multidisciplinary, Valence (chemistry), Scaling laws, Rational design, General Chemistry, 021001 nanoscience & nanotechnology, Small molecule, 0104 chemical sciences, Condensed Matter::Soft Condensed Matter, Chemical species, Chemical physics, lcsh:Q, 0210 nano-technology |
| الوصف: | Adsorption is essential for many processes on surfaces; therefore, an accurate prediction of adsorption properties is demanded from both fundamental and technological points of view. Particularly, identifying the intrinsic determinants of adsorption energy has been a long-term goal in surface science. Herein, we propose a predictive model for quantitative determination of the adsorption energies of small molecules on metallic materials and oxides, by using a linear combination of the valence and electronegativity of surface atoms and the coordination of active sites, with the corresponding prefactors determined by the valence of adsorbates. This model quantifies the effect of the intrinsic properties of adsorbates and substrates on adsorbate–substrate bonding, derives naturally the well-known adsorption-energy scaling relations, and accounts for the efficiency and limitation of engineering the adsorption energy and reaction energy. All involved parameters are predictable and thus allow the rapid rational design of materials with optimal adsorption properties. Adsorption of molecules at surfaces is at the basis of many processes in chemistry. Here the authors propose an approach to determine the adsorption energies of different chemical species on a variety of solid surfaces based on fundamental and accessible properties of adsorbate and surface atoms. |
| اللغة: | English |
| تدمد: | 2041-1723 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::28292ffb7758d03fc5dd2cddab26faf1Test https://doaj.org/article/8284881a8983415da4c244082d6e052dTest |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....28292ffb7758d03fc5dd2cddab26faf1 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 20411723 |
|---|